[molpro-user] Bug in calculation of expactation value of the potential energy operator (POT)

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Wed Mar 25 15:02:46 GMT 2009

Dear Developers and Users of Molpro,

There seems to be bug in calculation of expectation
value of the potential energy operator (POT). The
value I get is not equal to <E_total>-<E_kinetic>.
I mean it should be


shouldn't it?

Best regards,

Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de

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